4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine

C16H18ClN9O — CID 166992701

IUPAC4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine
SMILESNCC1(N=O)CCN(c2cnc3c(-c4cc(N)ncc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C16H18ClN9O/c17-10-6-20-11(19)5-9(10)13-14-15(24-23-13)22-12(7-21-14)26-3-1-16(8-18,25-27)2-4-26/h5-7H,1-4,8,18H2,(H2,19,20)(H,22,23,24)
InChIKeyYOHIQWQZPGPLQR-UHFFFAOYSA-N
MW387.84 g/mol
LogP1.71
Rot. Bonds4

About 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine

4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine (PubChem CID 166992701) has the molecular formula C16H18ClN9O and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine
PubChem CID166992701
Molecular FormulaC16H18ClN9O
Molecular Weight387.84 g/mol
Exact Mass387.13
IUPAC Name4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine
SMILESNCC1(N=O)CCN(c2cnc3c(-c4cc(N)ncc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C16H18ClN9O/c17-10-6-20-11(19)5-9(10)13-14-15(24-23-13)22-12(7-21-14)26-3-1-16(8-18,25-27)2-4-26/h5-7H,1-4,8,18H2,(H2,19,20)(H,22,23,24)
InChIKeyYOHIQWQZPGPLQR-UHFFFAOYSA-N
XLogP1.71
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine?
The IUPAC name of 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine (CID 166992701) is 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine.
What is the SMILES notation for 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine?
The canonical SMILES for 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine is NCC1(N=O)CCN(c2cnc3c(-c4cc(N)ncc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine?
The InChIKey is YOHIQWQZPGPLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN9O/c17-10-6-20-11(19)5-9(10)13-14-15(24-23-13)22-12(7-21-14)26-3-1-16(8-18,25-27)2-4-26/h5-7H,1-4,8,18H2,(H2,19,20)(H,22,23,24).
What are the key properties of 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine?
4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine has a molecular weight of 387.84 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine is sourced from PubChem (CID 166992701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).